MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03061595

Type: Ionized
Formula: C₁₇H₁₉FN+

SMILES:

Fc1ccc(cc1)C1[NH2+]CCC1Cc1ccccc1

InChI:

InChI=1/C17H18FN/c18-16-8-6-14(7-9-16)17-15(10-11-19-17)12-13-4-2-1-3-5-13/h1-9,15,17,19H,10-12H2/p+1/t15-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5706 kcal/mol

Physical Properties
Molecular Weight: 256.344 g/mol	logS: -3.65228	SlogP: 2.78827	Reactive groups: 0

Topological Properties
Globularity: 0.148548	Sterimol/B1: 3.01947	Sterimol/B2: 3.28863	Sterimol/B3: 4.05218
Sterimol/B4: 6.83965	Sterimol/L: 13.8995

Surface and Volume Properties
Accessible surface: 501.883	Positive charged surface: 319.25	Negative charged surface: 182.633	Volume: 269.5
Hydrophobic surface: 456.906	Hydrophilic surface: 44.977

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03061594
PUBCHEM-ZINC03732554